(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

C16H17BrN4 — CID 166396020

IUPAC(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H17BrN4/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21)/t10-/m0/s1
InChIKeyNYXJIXSGYCFPES-JTQLQIEISA-N
MW345.24 g/mol
LogP3.88
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (PubChem CID 166396020) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
PubChem CID166396020
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H17BrN4/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21)/t10-/m0/s1
InChIKeyNYXJIXSGYCFPES-JTQLQIEISA-N
XLogP3.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (CID 166396020) is (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is Cc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The InChIKey is NYXJIXSGYCFPES-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrN4/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine has a molecular weight of 345.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is sourced from PubChem (CID 166396020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).